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NCID-ZINC01643770

 MMsINC code: MMs02285114
Type: Neutral
Formula: C11H13FO2
SMILES:   Fc1c(C)c(C(O)=O)c(C)c(C)c1C
InChI:   InChI=1/C11H13FO2/c1-5-6(2)9(11(13)14)8(4)10(12)7(5)3/h1-4H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.221 g/mol  logS: -2.91804  SlogP: 2.75758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699752  Sterimol/B1: 2.73202  Sterimol/B2: 3.00619  Sterimol/B3: 3.09554
  Sterimol/B4: 5.9586  Sterimol/L: 10.3462 
 
 Surface and Volume Properties
  Accessible surface: 384.743  Positive charged surface: 217.65  Negative charged surface: 167.093  Volume: 189.625
  Hydrophobic surface: 305.725  Hydrophilic surface: 79.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02285115
NCID-ZINC01643770